(S)-(-)-1-Phenylpropylamine - ≥99%,≥99%(ee) , CAS No.3789-59-1

CAS: 3789-59-1 Cat. No.: S135110 Molecular Weight: 135.21 Beilstein Registry Number: 2412020 EC Number: 455-040-5

GRADE & PURITY ≥99%,≥99%(ee)

Synonyms

NCGC00260375-01 | 2-amino-pyrazine | (S)-(-)-1-Phenylpropylamine | Tox21_202829 | (1s)-phenylpropylamine | (S)-1-Phenylpropylamine | (S)-1-phenyl-propylamine | MFCD00082356 | NSC 164041 | P1508 | (S)-(-)-a-ethylbenzylamine | (S)-1-Phenylpropan-1-amine | (

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

For synthesis of optically active products

Specifications

Synonyms

NCGC00260375-01 | 2-amino-pyrazine | (S)-(-)-1-Phenylpropylamine | Tox21_202829 | (1s)-phenylpropylamine | (S)-1-Phenylpropylamine | (S)-1-phenyl-propylamine | MFCD00082356 | NSC 164041 | P1508 | (S)-(-)-a-ethylbenzylamine | (S)-1-Phenylpropan-1-amine | (

Specifications & Purity

≥99%, ≥99%(ee)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 488195946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195946
• Canonical Smiles: CCC(C1=CC=CC=C1)N
• IUPAC Name: (1S)-1-phenylpropan-1-amine
• InChIKey: AQFLVLHRZFLDDV-VIFPVBQESA-N
• INCHI: 1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m0/s1
• Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)N
• WGK Germany: 3
• Molecular Weight: 135.21
• Beilstein: 2412020
• Reaxy-Rn: 2412015
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2412015&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Phenylpropanes Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Phenylpropane - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.52
• Specific Rotation[α]: -17.5
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 77°C
• Boil Point(°C): 205°C
• Melt Point(°C): -69°C
• Molecular Weight: 135.210 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 84.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zeng-Kui Zhu, Tingting Zhu, Shihai You, Panpan Yu, Jianbo Wu, Ying Zeng, Qianwen Guan, Zhou Li, Chang Qu, Haiqing Zhong, Lina Li, Junhua Luo.  (2023)  Chiral-Achiral Cations Intercalation Induced Lead-Free Chiral-Polar Hybrid Perovskites Enable Self-Powered X-Ray and Ultraviolet–Visible–Near-Infrared Photo Detection.  Small,      [PMID:37948430] [10.1002/smll.202307454]

2. Shihai You, Zeng-Kui Zhu, Shuheng Dai, Jianbo Wu, Qianwen Guan, Tingting Zhu, Panpan Yu, Changjian Chen, Qiushui Chen, Junhua Luo.  (2023)  Inch-Size Single Crystals of Lead-Free Chiral Perovskites with Bulk Photovoltaic Effect for Stable Self-Driven X-Ray Detection.  ADVANCED FUNCTIONAL MATERIALS,  33  (36): (2303523).  [PMID:] [10.1002/adfm.202303523]

3. Zeng-Kui Zhu, Tingting Zhu, Jianbo Wu, Shihai You, Panpan Yu, Xitao Liu, Lina Li, Chengmin Ji, Junhua Luo.  (2023)  Discovering New Type of Lead-Free Cluster-Based Hybrid Double Perovskite Derivatives with Chiral Optical Activities and Low X-Ray Detection Limit.  ADVANCED FUNCTIONAL MATERIALS,  33  (26): (2214660).  [PMID:] [10.1002/adfm.202214660]

4. Tingting Zhu, Kun Zhang, Chengmin Ji, Xinyuan Zhang, Huang Ye, Yuanchen Zou, Junhua Luo.  (2022)  Multilayered Alternating-Cations-Intercalation Chiral Hybrid Perovskites with High Circular Polarization Sensitivity.  Small,  18  (51): (2203571).  [PMID:36344457] [10.1002/smll.202203571]

5. Zeng-Kui Zhu, Jianbo Wu, Panpan Yu, Ying Zeng, Ruiqing Li, Qianwen Guan, Hongliang Dai, Guirong Chen, Huawei Yang, Xitao Liu, Lina Li, Chengmin Ji, Junhua Luo.  (2024)  Polar Alternating Cations Intercalated Hybrid Perovskite with Iodine-Substituted Spacers Toward Efficient Passive X-Ray Detection.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202409857]

6. Li Hang, Li Xinling, Wang Peng, Zhu Tingting, Li Ruiqing, Ye Huang, Geng Yaru, Dai Hongliang, Luo Junhua.  (2025)  Dramatical enhancement of circular dichroism in chiral hybrid perovskites via carboxylic hydrogen bond engineering.  Science China-Chemistry,      [PMID:] [10.1007/s11426-024-2473-6]